GENERAL INFO
| Title: | Silafluofen_CONF344_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404557 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H29FO2Si |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C8 | 1.883569 |
| Si1 | C9 | 1.883998 |
| Si1 | C7 | 1.884650 |
| Si1 | C5 | 1.887256 |
| F2 | C21 | 1.340380 |
| O3 | C22 | 1.421078 |
| O3 | C16 | 1.345787 |
| O4 | C24 | 1.367172 |
| O4 | C19 | 1.364762 |
| C5 | H30 | 1.095935 |
| C5 | H31 | 1.096035 |
| C5 | C6 | 1.526655 |
| C6 | C10 | 1.531106 |
| C6 | H33 | 1.093627 |
| C6 | H32 | 1.094666 |
| C7 | C11 | 1.393919 |
| C7 | C12 | 1.400737 |
| C8 | H35 | 1.092308 |
| C8 | H36 | 1.092676 |
| C8 | H34 | 1.092280 |
| C9 | H37 | 1.092304 |
| C9 | H38 | 1.091750 |
| C9 | H39 | 1.092619 |
| C10 | H41 | 1.093906 |
| C10 | C13 | 1.503980 |
| C10 | H40 | 1.092805 |
| C11 | H42 | 1.084656 |
| C11 | C14 | 1.390801 |
| C12 | H43 | 1.084998 |
| C12 | C15 | 1.382351 |
| C13 | C18 | 1.390301 |
| C13 | C17 | 1.395138 |
| C14 | C16 | 1.392571 |
| C14 | H44 | 1.081872 |
| C15 | H45 | 1.083654 |
| C15 | C16 | 1.396110 |
| C17 | H46 | 1.084327 |
| C17 | C19 | 1.382653 |
| C18 | C20 | 1.390406 |
| C18 | H47 | 1.082896 |
| C19 | C21 | 1.389234 |
| C20 | H48 | 1.082592 |
| C20 | C21 | 1.375934 |
| C22 | C23 | 1.508418 |
| C22 | H50 | 1.095384 |
| C22 | H49 | 1.095348 |
| C23 | H51 | 1.090123 |
| C23 | H53 | 1.090488 |
| C23 | H52 | 1.090563 |
| C24 | C26 | 1.390352 |
| C24 | C25 | 1.388634 |
| C25 | H54 | 1.082718 |
| C25 | C27 | 1.389443 |
| C26 | C28 | 1.385176 |
| C26 | H55 | 1.082984 |
| C27 | H56 | 1.082433 |
| C27 | C29 | 1.386230 |
| C28 | C29 | 1.389499 |
| C28 | H57 | 1.082474 |
| C29 | H58 | 1.081867 |
Solvation input
| CPCM Dielectric | -0.02373618Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Si | 2.4700 |
| F | 1.7300 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1510.07167427 | Eh |
| Nuclear Repulsion | 2889.70471788 | Eh |
| Electronic Energy | -4399.77639215 | Eh |
| One Electron Energy | -7809.94126010 | Eh |
| Two Electron Energy | 3410.16486795 | Eh |
| Potential Energy | -3013.98279474 | Eh |
| Kinetic Energy | 1503.91112046 | Eh |
| Virial Ratio | 2.00409635 | |
| Dispersion correction | -0.030560428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.90058 | 16.81652 | -1.08406 |
| y | 29.01290 | -27.82871 | 1.18419 |
| z | 7.11201 | -6.87562 | 0.23639 |
| μ [Debye] | 4.12475 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1510.07167427 | Eh |
| Final Single Point Energy | -1510.1022347 | |
| CPCM Dielectric | -0.02373618 | Eh |
| Nuclear Repulsion | 2889.70471788 | Eh |
| Dispersion correction | -0.030560428 | Eh |
Report data
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